CAS RN: 2304635-47-8
1-(p-Methoxyphenylsulfonyl)-7-azaindole-3-boronic Acid Pinacol Ester
- Product code: SSC-111938
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2304635-47-8 / 1-(4-methoxyphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
2304635-47-8
Multi CAS
No
Molecular Formula
C20H23BN2O5S
Molecular Weight
414.300000
Exact Mass
414.142073
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC=N3)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C20H23BN2O5S/c1-19(2)20(3,4)28-21(27-19)17-13-23(18-16(17)7-6-12-22-18)29(24,25)15-10-8-14(26-5)9-11-15/h6-13H,1-5H3
InChIKey
GIJHZCYIKPBSJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
111.03
TPSA
79.65
LogP / Solubility
WLOGP
2.58
MLOGP
2.3
XLogP3
2.58
Consensus LogP
2.49
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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